Compound Detail
CHEMBL3216880
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CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(-n5cccn5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3216880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFALMCSFOIFEPF-VYYKFXENSA-N |
| Parent Compound | CHEMBL1194270 |
| Active Moiety | CHEMBL1194270 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
657.6
MW (Da)
5.77
ALogP
7
HBA
2
HBD
118.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.17 | nM | 9.77 | In vitro inhibitory activity towards human bradykinin receptor B2 expressed in C... | 15027853 |
| B2 bradykinin receptor | IC50 | = | 2.7 | nM | 8.57 | In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n... | 15027853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027853 | 10.1021/jm030159x | B2 bradykinin receptor | 2 |
Data from ChEMBL 36 via Core Engine